(2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

• ChemBase编号: 1791
• 分子式: C14H25N3O6S
• 平均质量: 363.4298
• 单一同位素质量: 363.14640654
• SMILES: O=C(N[C@@H](C(=O)O)C(C)C)[C@@H](NC(=O)CCC[C@@H](C(=O)O)N)CS
• Canonical SMILES: SC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
• InChIKey: BYEIJZFKOAXBBV-ATZCPNFKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
• IUPAC传统名: aadcv
• 别名: ACV; L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine

登记号

• PubChem SID: 160965247; 46506598
• PubChem CID: 448130

理论计算性质

JChem

• Acid pKa: 1.9394742
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -4.491151
• LogD (pH = 7.4): -6.106675
• Log P: -2.963836
• 摩尔折射率: 87.2054 cm^3
• 极化性: 34.72821 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.66
• LOG S: -2.88
• 溶解度: 4.78e-01 g/l

详细说明

DrugBank - DB02025

Drug information: experimental